order_parameter.hpp File Reference

#include <algorithm>
#include <array>
#include <fstream>
#include <iostream>
#include <iterator>
#include <cmath>
#include <memory>
#include <sstream>
#include <string>
#include <vector>
#include <cage.hpp>
#include <mol_sys.hpp>
#include <ring.hpp>
#include <seams_input.hpp>
#include <seams_output.hpp>

Go to the source code of this file.

Classes
struct	topoparam::LayerStack

Namespaces
namespace	topoparam

Functions
double	topoparam::normHeightPercent (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, int nPrisms, double avgPrismHeight)
std::vector< double >	topoparam::calcCoverageArea (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< std::vector< int > > &rings, double sheetArea)
std::vector< double >	topoparam::projAreaSingleRing (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &ring)
	Calculates the projected area on the XY, YZ and XZ planes.
std::vector< double >	topoparam::rodgerF4 (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< std::vector< int > > &nList, int oxygenType, int hydrogenType)
double	topoparam::meanFinite (const std::vector< double > &values)
	Mean of the finite per-atom F4 values; quiet_NaN when none are finite.
double	topoparam::jumpRotorTau90 (const molSys::PointCloud< molSys::Point< double >, double > &frame0, const molSys::PointCloud< molSys::Point< double >, double > &frame1, double dt, int oxygenType, int hydrogenType)
LayerStack	topoparam::layerCubicity (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, int axis=2, double layerWidth=3.7)
LayerStack	topoparam::tumLayerStack (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< std::vector< int > > &rings, const std::vector< bool > &basal, const std::vector< bool > &equatorial, int axis=2, double layerWidth=3.7)